丁酸庚酯 | 5870-93-9

• 物质功能分类: 香精与香料 - 合成香料 - 羧酸及酯类香料
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 丁酸庚酯
• 中文别名: 正丁酸正庚酯
• 英文名称: heptyl butanoate
• 英文别名: heptyl butyrate；butyric acid heptyl ester；Buttersaeure-heptylester；n-Heptyl-butyrat；butanoic acid, heptyl ester；Buttersaeureheptylester
• CAS: 5870-93-9
• 化学式: C₁₁H₂₂O₂
• mdl: MFCD00048908
• 分子量: 186.294
• InChiKey: JPQHLIYIQARLQM-UHFFFAOYSA-N

物化性质

• 熔点：
  −58 °C(lit.)
• 沸点：
  225-226 °C(lit.)
• 密度：
  0.864 g/mL at 25 °C(lit.)
• 闪点：
  195 °F
• 溶解度：
  Almost insoluble in water, soluble in alcohol, Propylene glycol and oils
• LogP：
  4.43
• 物理描述：
  Liquid
• 折光率：
  1.4231
• 保留指数：
  1276;1279;1286;1287;1272;1270;1273;1276;1275;1274

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  13
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.909
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• WGK Germany：
  2
• 危险性防范说明：
  P210,P264,P270,P280,P301+P312,P330,P370+P378,P403+P235,P501
• 危险性描述：
  H302,H227
• 储存条件：
  室温、密封、干燥

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Heptyl butyrate
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 5870-93-9
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
This substance is not classified as dangerous according to Directive 67/548/EEC.
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C11H22O2
Molecular Weight : 186,29 g/mol
CAS-No. : 5870-93-9
EC-No. : 227-526-5
No components need to be disclosed according to the applicable regulations.

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large
fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or
spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of
water.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid breathing vapours, mist or gas. Remove all sources of ignition. Beware of vapours accumulating to
form explosive concentrations. Vapours can accumulate in low areas.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
place in container for disposal according to local regulations (see section 13). Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid inhalation of vapour or mist.
Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
charge.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: liquid
Colour: colourless
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: -58 °C - lit.
point
f) Initial boiling point and 225 - 226 °C - lit.
boiling range
g) Flash point 91 °C - closed cup
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density 0,864 g/cm3 at 25 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
Heat, flames and sparks.
Incompatible materials
Strong oxidizing agentsStrong oxidizing agents, Strong bases
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
LD50 Dermal - rabbit - > 5.000 mg/kg
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: EK7876000
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
This combustible material may be burned in a chemical incinerator equipped with an afterburner and
scrubber. Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Further information
Copyright 2013 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

制备方法与用途

毒性：GRAS（FEMA）。

使用限量：

• 无醇饮料：0.66 mg/kg
• 冷饮：0.74 mg/kg
• 糖果：2.7 mg/kg
• 焙烤制品：2.4 mg/kg

FDA，§172．515 规定为适量为限。

化学性质：

• 无色液体，具有春黄菊和甜的新绿茶香气。
• 沸点分别为226℃ 和105℃（1333Pa），熔点为-58℃。
• 可溶于乙醇和丙二醇，不溶于水。

天然品存在于新鲜苹果、烤牛肉和新鲜李等中。

用途： GB 2760--1997 规定其为允许使用的食品用香料。

生产方法： 由正庚醇与丁酸在HCl存在下合成而得。

反应信息

• 作为产物：
  描述：

  正庚醇 、 丁酸乙酯 在 双(二丁基氯基锡(四))氧化物 作用下， 以 甲苯 为溶剂， 反应 6.0h， 以74%的产率得到丁酸庚酯
  参考文献：
  名称：

  Dichlorodistannoxane transesterification catalysts, pure Lewis acids

  摘要：

  在用作催化剂的酯交换反应中，二烷氧基或二乙酰氧基二烷氧基被转化为不对称的酰氧基烷氧基二烷氧基，而活性更高的二氯二烷氧基则被原封不动地回收。

  DOI：

  10.1039/b303978a

文献信息

• [EN] SUBSTITUTED 2-[PHENOXY-PHENYL]-1-[1,2,4]TRIAZOL-1-YL-ETHANOL COMPOUNDS AND THEIR USE AS FUNGICIDES<br/>[FR] COMPOSÉS DE 2-[PHÉNOXYPHÉNYL]-1-[1,2,4]TRIAZOL-1-YL-ÉTHANOL SUBSTITUÉS ET LEUR UTILISATION COMME FONGICIDES
  申请人：BASF SE

  公开号：WO2014082881A1

  公开（公告）日：2014-06-05

  The present invention relates to substituted 2-[phenoxy-phenyl]-1-[1,2,4]triazol-1-yl-ethanol compounds of formula I as defined in the description,and the N-oxides, and salts thereof, their preparation and intermediates for preparing them. The invention also relates to the use of these compounds for combating harmful fungi and seed coated with at least one such compound and also to compositions comprising at least one such compound.

  本发明涉及如描述中所定义的式I的取代2-[苯氧基-苯基]-1-[1,2,4]三唑-1-基乙醇化合物，以及它们的N-氧化物和盐，它们的制备和用于制备它们的中间体。该发明还涉及利用这些化合物来对抗有害真菌，以及至少包含一种这样的化合物的种子包衣和包含至少一种这样的化合物的组合物。
• N-Heterocyclic Carbene-Catalyzed Oxidative Esterification Reaction of Aldehydes with Alkyl Halides under Aerobic Conditions
  作者：Yang-Chun Xin、Shi-Hui Shi、Dong-Dong Xie、Xin-Ping Hui、Peng-Fei Xu

  DOI：10.1002/ejoc.201100937

  日期：2011.11

  An efficient N-heterocyclic carbene-catalyzed oxidative esterification reaction of aldehydes with alkyl halides or alkyl 4-methylbenzenesulfonate is reported. It was worth noting that (1) the configuration of alkyl halides or alkyl 4-methylbenzenesulfonates was inverted completely, and (2) the presence of oxygen was crucial for this transformation. The reaction proceeded smoothly under mild conditions

  报告了一种有效的 N-杂环卡宾催化醛与烷基卤或 4-甲基苯磺酸烷基酯的氧化酯化反应。值得注意的是（1）烷基卤化物或烷基4-甲基苯磺酸盐的构型完全颠倒，（2）氧的存在对这种转变至关重要。反应在温和条件下顺利进行，并以中等至良好的收率提供各种酯。此外，我们还开发了一种高效的醇串联氧化/酯化反应。这种方法提供了 Breslow 中间体与 sp(3)-碳中心亲电试剂反应的罕见例子。
• [EN] SUBSTITUTED [1,2,4]TRIAZOLE AND IMIDAZOLE COMPOUNDS<br/>[FR] COMPOSÉS D'IMIDAZOLE ET DE [1,2,4]-TRIAZOLE SUBSTITUÉS
  申请人：BASF SE

  公开号：WO2015086462A1

  公开（公告）日：2015-06-18

  The present invention relates to compoundsof the formula (I) and the N-oxides and the salts there off or combating phytopathogenic fungi, and to the use and methods for combating phytopathogenic fungi and to seeds coated with at least one such compound. The invention also relates to processes for preparing these compounds, intermediates, processes for preparing such intermediates, and to compositions comprising at least one compound I.

  本发明涉及公式（I）的化合物，以及其N-氧化物和盐，用于对抗植物病原真菌，以及用于对抗植物病原真菌的使用和方法，以及至少涂覆有一种这样的化合物的种子。该发明还涉及制备这些化合物的方法，中间体，制备这种中间体的方法，以及包含至少一种化合物I的组合物。
• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• Fractional distribution of graphene oxide and its potential as an efficient and reusable solid catalyst for esterification reactions
  作者：Harshal P. Mungse、Niharika Bhakuni、Deependra Tripathi、Om P. Sharma、Bir Sain、Om P. Khatri

  DOI：10.1002/poc.3375

  日期：2014.12

  be a highly efficient and reusable solid catalyst for the esterification of various carboxylic acids with a variety of alcohols to furnish corresponding esters in high to excellent yields. The catalytic activity of the GrO5000 was attributed to the ability of highly polar GrO5000 scaffold to adsorb/attract reactants, where the acid functionalities of GrO5000 facilitated the esterification process efficiently

  根据Hummers方法制备的氧化石墨烯（GrO），根据其在水中的分散稳定性，分为三个不同的部分（GrO 5000，GrO 2000和GrO res）。红外，核磁共振，X射线光电子能谱和元素分析表明，与其他组分相比，GrO 5000具有较高的氧官能度，包括酚，羧基和-OSO 2 H基团。发现GrO 5000是一种高效且可重复使用的固体催化剂，用于将各种羧酸与各种醇进行酯化反应，从而以高至极好的收率提供相应的酯。GrO的催化活性5000归因于高极性GrO 5000支架吸附/吸引反应物的能力，其中GrO 5000的酸官能度有效地促进了酯化过程。讨论了GrO 5000的化学和结构特征，以了解与GrO 2000和常规固体酸催化剂相比催化活性的提高。版权所有©2014 John Wiley＆Sons，Ltd.

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